3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate

C14H23N2O6P — CID 156628846

IUPAC3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate
SMILESCC(OC(=O)N(C)c1ncccc1COP(=O)(O)O)C(C)(C)C
InChIInChI=1S/C14H23N2O6P/c1-10(14(2,3)4)22-13(17)16(5)12-11(7-6-8-15-12)9-21-23(18,19)20/h6-8,10H,9H2,1-5H3,(H2,18,19,20)
InChIKeyCRDBWANRNJTWOB-UHFFFAOYSA-N
MW346.32 g/mol
LogP2.70
Rot. Bonds5

About 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate

3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate (PubChem CID 156628846) has the molecular formula C14H23N2O6P and a molecular weight of 346.32 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate
PubChem CID156628846
Molecular FormulaC14H23N2O6P
Molecular Weight346.32 g/mol
Exact Mass346.13
IUPAC Name3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate
SMILESCC(OC(=O)N(C)c1ncccc1COP(=O)(O)O)C(C)(C)C
InChIInChI=1S/C14H23N2O6P/c1-10(14(2,3)4)22-13(17)16(5)12-11(7-6-8-15-12)9-21-23(18,19)20/h6-8,10H,9H2,1-5H3,(H2,18,19,20)
InChIKeyCRDBWANRNJTWOB-UHFFFAOYSA-N
XLogP2.70
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate
CID 141274850
CID 89221523
CID 89221523
[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 137471335
1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate
CID 153297641
tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate
CID 58820603
[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 142619400
[2-[methyl(2-methylpropoxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 155282439
(2-undecyl-3-pyridinyl)methyl dihydrogen phosphate
CID 154418784
2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid
CID 176979590
chloromethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate
CID 142619302
[2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 175673822
benzyl 2-[[2-[butanoyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetate;ethane
CID 176979551

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate?
The IUPAC name of 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate (CID 156628846) is 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate?
The canonical SMILES for 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate is CC(OC(=O)N(C)c1ncccc1COP(=O)(O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate?
The InChIKey is CRDBWANRNJTWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N2O6P/c1-10(14(2,3)4)22-13(17)16(5)12-11(7-6-8-15-12)9-21-23(18,19)20/h6-8,10H,9H2,1-5H3,(H2,18,19,20).
What are the key properties of 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate?
3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate has a molecular weight of 346.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 156628846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).